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First-principles study of electronic and optical properties in 1-dimensional oligomeric derivatives of telomestatin

Authors: Joëlle Mérgola-Greef; Bruce F. Milne

Ref.: Phys. Chem. Chem. Phys. 25, 12744 (2023)

Abstract: Real-space self-interaction corrected (time-dependent) density functional theory has been used to investigate the ground-state electronic structure and optical absorption profiles of a series of linear oligomers inspired by the natural product telomestatin. Length-dependent development of plasmonic excitations in the UV region is seen in the neutral species which is augmented by polaron-type absorption with tunable wavelengths in the IR when the chains are doped with an additional electron/hole. Combined with a lack of absorption in the visible region this suggests these oligomers as good candidates for applications such as transparent antennae in dye-sensitised solar energy collection materials. Due to strong longitudinal polarisation in their absorption spectra, these compounds are also indicated for use in nano-structured devices displaying orientation-sensitive optical responses.

DOI: https://doi.org/10.1039/D3CP01140B